N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-fluoro-N,1,3-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 840236
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(Cc1c(n(nc1C)C(C)C)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C21H27FN4O/c1-12(2)26-15(5)18(14(4)23-26)11-24(6)21(27)20-13(3)17-10-16(22)8-9-19(17)25(20)7/h8-10,12H,11H2,1-7H3
• InChIKey: ZLEGHNINBUUYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-fluoro-N,1,3-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N,1,3-trimethylindole-2-carboxamide
• 别名: 5-fluoro-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,1,3-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.424634
• LogD (pH = 7.4): 3.4264255
• Log P: 3.4264483
• 摩尔折射率: 118.4727 cm^3
• 极化性: 40.593513 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4